[2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron

C19H21FeNS — CID 144619590

IUPAC[2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron
SMILESCN1CCC(C2c3ccccc3CC(=[Fe])c3sccc32)CC1
InChIInChI=1S/C19H21NS.Fe/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;/h2-5,10,13,15,19H,6,8-9,11-12H2,1H3;
InChIKeyZXTBMNPANURHOX-UHFFFAOYSA-N
MW351.30 g/mol
LogP3.85
Rot. Bonds1

About [2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron

[2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron (PubChem CID 144619590) has the molecular formula C19H21FeNS and a molecular weight of 351.30 g/mol. Its IUPAC name is [2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron.

Molecular Properties

Compound Name[2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron
PubChem CID144619590
Molecular FormulaC19H21FeNS
Molecular Weight351.30 g/mol
Exact Mass351.07
IUPAC Name[2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron
SMILESCN1CCC(C2c3ccccc3CC(=[Fe])c3sccc32)CC1
InChIInChI=1S/C19H21NS.Fe/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;/h2-5,10,13,15,19H,6,8-9,11-12H2,1H3;
InChIKeyZXTBMNPANURHOX-UHFFFAOYSA-N
XLogP3.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron?
The IUPAC name of [2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron (CID 144619590) is [2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron.
What is the SMILES notation for [2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron?
The canonical SMILES for [2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron is CN1CCC(C2c3ccccc3CC(=[Fe])c3sccc32)CC1.
What is the InChIKey of [2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron?
The InChIKey is ZXTBMNPANURHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS.Fe/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;/h2-5,10,13,15,19H,6,8-9,11-12H2,1H3;.
What are the key properties of [2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron?
[2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron has a molecular weight of 351.30 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-ylidene]iron is sourced from PubChem (CID 144619590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).